ContaminantDB: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:09:02 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009663

Identification

Common Name

Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Basic red 1	MeSH
Rhodamine 6g molybdophosphate	MeSH
Rhodamine 6g	MeSH
Rhodamine 6g perchlorate	MeSH
Rhodamine 6g molbdosilicate	MeSH
Rhodamine 6g tungstophosphate	MeSH
Rhodamine 6GP	MeSH
Rhodamine 6g molybdate	MeSH
Rhodamine 6go	MeSH

Chemical Formula

C₂₈H₃₁N₂O₃

Average Molecular Mass

443.566 g/mol

Monoisotopic Mass

443.233 g/mol

CAS Registry Number

12224-98-5

IUPAC Name

9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-3-(ethylimino)-2,7-dimethyl-3H-xanthen-6-aminium

Traditional Name

9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylimino)-2,7-dimethylxanthen-3-aminium

SMILES

CC[NH2+]C1=CC2=C(C=C1C)C(C1=CC=CC=C1C(=O)OCC)=C1C=C(C)C(C=C1O2)=NCC

InChI Identifier

InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1

InChI Key

IWWWBRIIGAXLCJ-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary ketimine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00033 g/L	ALOGPS
logP	3.28	ALOGPS
logP	5.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	6.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	156.63 m³·mol⁻¹	ChemAxon
Polarizability	51.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-6cad1f23202d22fbdb8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-2000900000-396e2e70c4974a81e6e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9004400000-865f439503de844a9374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-8e9db0a02643cc56f650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1000900000-4bea064cecce73c11b87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9001300000-73baf6c45d0c04619b1d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

65211

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CHEM009663)

Structure for CHEM009663: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate